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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_2057_bgbmin.cif
# energy = 4.873718
#FD = 20.26 T-atoms/1000 Angstroms^3

_cell_length_a           13.3319
_cell_length_b           13.3319
_cell_length_c           13.3319
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 3 2'
_symmetry_Int_Tables_number 214

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03718 0.04923 0.28954
O O_11_1 0.12500 0.05645 0.19355
O O_11_2 -0.05436 0.06640 0.18611
O O_11_3 -0.05458 0.12500 0.30458

_iza_sc_Energy_eV_TO2 = 4.873718

_iza_sc_FrameworkDensity = 20.256425

_iza_sc_avgTD10 = 911.000

loop_
_iza_sc_CoordinationSequence
1 4 10 18 29 47 77 119 156 194 256 334 398 451 538 652

loop_
_iza_sc_VertexSymbols
4.6.4.6_{3}.6_{4}.14_{3}

#MMJT_TO_anneal_parms 9 13.331923537 0.037179122 0.049230262 0.289543799 0.193551644 -0.054357632 0.066401568 0.186107221 0.304579564 4.873718271
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 32 0
# 0 36 0
# 0 43 0

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214_1_2057 Dupes Run TOTOPOL

CIF file